International Journal of Computational and Theoretical Chemistry

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Molecular and Ionic Clusters of Rubidium Fluoride: Theoretical Study of Structure and Vibrational Spectra

Received: 15 September 2015    Accepted: 24 September 2015    Published: 19 October 2015
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Abstract

In this study, the geometrical structure and vibrational spectra of the trimer molecule Rb3F3 and ionic clusters Rb2F+, RbF2-, Rb3F2+, and Rb2F3- were studied by density functional theory (DFT) with hybrid functional B3P86 and Møller–Plesset perturbation theory of second order (MP2). The effective core potential with Def2–TZVP (6s4p3d) basis set for rubidium atom and aug–cc–pVTZ (5s4p3d2f) basis set for fluorine atom were used. The triatomic ions have a linear equilibrium geometric structure of D∞h symmetry, whereas for pentaatomic ions Rb3F2+, RbF3- and trimer molecule Rb3F3 different isomers have been revealed. For the ions Rb3F2+, Rb2F3- three isomers were confirmed to be equilibrium; the linear (D∞h ), the planar cyclic (C2v ) and the bipyramidal (D3h ) while for trimer Rb3F3, two isomers were found; the hexagonal (D3h ) and the “butterfly-shaped” (C2v ) configuration.

DOI 10.11648/j.ijctc.20150305.11
Published in International Journal of Computational and Theoretical Chemistry (Volume 3, Issue 5, September 2015)
Page(s) 34-44
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This is an Open Access article, distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution and reproduction in any medium or format, provided the original work is properly cited.

Copyright

Copyright © The Author(s), 2024. Published by Science Publishing Group

Keywords

Geometrical Structure, Vibrational Spetra, Ionic Clusters, Hybrid Functional, Density Functional Theory, Møller–Plesset Perturbation Theory, Effective Core Potential, Isomers, Basis Set

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Author Information
  • The Nelson Mandela African Institution of Science and Technology (NM – AIST), Arusha, Tanzania; Dept. of Materials, Energy Science and Engineering, The NM - AIST, Arusha, Tanzania

  • The Nelson Mandela African Institution of Science and Technology (NM – AIST), Arusha, Tanzania; Dept. of Materials, Energy Science and Engineering, The NM - AIST, Arusha, Tanzania

  • The Nelson Mandela African Institution of Science and Technology (NM – AIST), Arusha, Tanzania; Dept. of Materials, Energy Science and Engineering, The NM - AIST, Arusha, Tanzania

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    Ismail Abubakari, Tatiana Pogrebnaya, Alexander Pogrebnoi. (2015). Molecular and Ionic Clusters of Rubidium Fluoride: Theoretical Study of Structure and Vibrational Spectra. International Journal of Computational and Theoretical Chemistry, 3(5), 34-44. https://doi.org/10.11648/j.ijctc.20150305.11

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    Ismail Abubakari; Tatiana Pogrebnaya; Alexander Pogrebnoi. Molecular and Ionic Clusters of Rubidium Fluoride: Theoretical Study of Structure and Vibrational Spectra. Int. J. Comput. Theor. Chem. 2015, 3(5), 34-44. doi: 10.11648/j.ijctc.20150305.11

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    AMA Style

    Ismail Abubakari, Tatiana Pogrebnaya, Alexander Pogrebnoi. Molecular and Ionic Clusters of Rubidium Fluoride: Theoretical Study of Structure and Vibrational Spectra. Int J Comput Theor Chem. 2015;3(5):34-44. doi: 10.11648/j.ijctc.20150305.11

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  • @article{10.11648/j.ijctc.20150305.11,
      author = {Ismail Abubakari and Tatiana Pogrebnaya and Alexander Pogrebnoi},
      title = {Molecular and Ionic Clusters of Rubidium Fluoride: Theoretical Study of Structure and Vibrational Spectra},
      journal = {International Journal of Computational and Theoretical Chemistry},
      volume = {3},
      number = {5},
      pages = {34-44},
      doi = {10.11648/j.ijctc.20150305.11},
      url = {https://doi.org/10.11648/j.ijctc.20150305.11},
      eprint = {https://download.sciencepg.com/pdf/10.11648.j.ijctc.20150305.11},
      abstract = {In this study, the geometrical structure and vibrational spectra of the trimer molecule Rb3F3 and ionic clusters Rb2F+, RbF2-, Rb3F2+, and Rb2F3- were studied by density functional theory (DFT) with hybrid functional B3P86 and Møller–Plesset perturbation theory of second order (MP2). The effective core potential with Def2–TZVP (6s4p3d) basis set for rubidium atom and aug–cc–pVTZ (5s4p3d2f) basis set for fluorine atom were used. The triatomic ions have a linear equilibrium geometric structure of D∞h  symmetry, whereas for pentaatomic ions Rb3F2+, RbF3- and trimer molecule Rb3F3 different isomers have been revealed. For the ions Rb3F2+, Rb2F3- three isomers were confirmed to be equilibrium; the linear (D∞h ), the planar cyclic (C2v ) and the bipyramidal (D3h ) while for trimer Rb3F3, two isomers were found; the hexagonal (D3h ) and the “butterfly-shaped” (C2v ) configuration.},
     year = {2015}
    }
    

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  • TY  - JOUR
    T1  - Molecular and Ionic Clusters of Rubidium Fluoride: Theoretical Study of Structure and Vibrational Spectra
    AU  - Ismail Abubakari
    AU  - Tatiana Pogrebnaya
    AU  - Alexander Pogrebnoi
    Y1  - 2015/10/19
    PY  - 2015
    N1  - https://doi.org/10.11648/j.ijctc.20150305.11
    DO  - 10.11648/j.ijctc.20150305.11
    T2  - International Journal of Computational and Theoretical Chemistry
    JF  - International Journal of Computational and Theoretical Chemistry
    JO  - International Journal of Computational and Theoretical Chemistry
    SP  - 34
    EP  - 44
    PB  - Science Publishing Group
    SN  - 2376-7308
    UR  - https://doi.org/10.11648/j.ijctc.20150305.11
    AB  - In this study, the geometrical structure and vibrational spectra of the trimer molecule Rb3F3 and ionic clusters Rb2F+, RbF2-, Rb3F2+, and Rb2F3- were studied by density functional theory (DFT) with hybrid functional B3P86 and Møller–Plesset perturbation theory of second order (MP2). The effective core potential with Def2–TZVP (6s4p3d) basis set for rubidium atom and aug–cc–pVTZ (5s4p3d2f) basis set for fluorine atom were used. The triatomic ions have a linear equilibrium geometric structure of D∞h  symmetry, whereas for pentaatomic ions Rb3F2+, RbF3- and trimer molecule Rb3F3 different isomers have been revealed. For the ions Rb3F2+, Rb2F3- three isomers were confirmed to be equilibrium; the linear (D∞h ), the planar cyclic (C2v ) and the bipyramidal (D3h ) while for trimer Rb3F3, two isomers were found; the hexagonal (D3h ) and the “butterfly-shaped” (C2v ) configuration.
    VL  - 3
    IS  - 5
    ER  - 

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